Compound Summary for: CID 51026319

Molecular Formula: C20H22N2O2   Molecular Weight: 322.40088   InChIKey: GHZIYRPRBMQWSP-GAOPBBBJSA-N
Compound Information
CID 51026319
Create Date: 2011-04-17
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 322.40088 [g/mol]
Molecular FormulaC20H22N2O2
XLogP3-AA2.2
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count1
Exact Mass322.168128
MonoIsotopic Mass322.168128
Topological Polar Surface Area32.8
Heavy Atom Count24
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Cation Count1
Feature 3D Ring Count6
Effective Rotor Count2.2
Conformer Sampling RMSD0.6
CID Conformer Count1
Descriptors
InChIInChI=1S/C20H22N2O2/c1-24-13-3-4-15-14-6-10-21-9-2-7-19-8-5-16(14)20(19,21)22(17(15)11-13)18(23)12-19/h2-4,7,11,14,16H,5-6,8-10,12H2,1H3/t14-,16+,19+,20?/m1/s1
InChIKeyGHZIYRPRBMQWSP-GAOPBBBJSA-N
Canonical SMILESCOC1=CC2=C(C=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6
Isomeric SMILESCOC1=CC2=C(C=C1)[C@H]3CCN4CC=C[C@]56C4([C@H]3CC5)N2C(=O)C6